2-cycloheptyl-1H-pyrimidine-6-thione

C11H16N2S — CID 106476360

IUPAC2-cycloheptyl-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CCCCCC2)[nH]1
InChIInChI=1S/C11H16N2S/c14-10-7-8-12-11(13-10)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,12,13,14)
InChIKeyBOFBSIANVIECOP-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.58
Rot. Bonds1

About 2-cycloheptyl-1H-pyrimidine-6-thione

2-cycloheptyl-1H-pyrimidine-6-thione (PubChem CID 106476360) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-cycloheptyl-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-cycloheptyl-1H-pyrimidine-6-thione
PubChem CID106476360
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2-cycloheptyl-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CCCCCC2)[nH]1
InChIInChI=1S/C11H16N2S/c14-10-7-8-12-11(13-10)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,12,13,14)
InChIKeyBOFBSIANVIECOP-UHFFFAOYSA-N
XLogP3.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-1H-pyrimidine-6-thione?
The IUPAC name of 2-cycloheptyl-1H-pyrimidine-6-thione (CID 106476360) is 2-cycloheptyl-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-cycloheptyl-1H-pyrimidine-6-thione?
The canonical SMILES for 2-cycloheptyl-1H-pyrimidine-6-thione is S=c1ccnc(C2CCCCCC2)[nH]1.
What is the InChIKey of 2-cycloheptyl-1H-pyrimidine-6-thione?
The InChIKey is BOFBSIANVIECOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c14-10-7-8-12-11(13-10)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,12,13,14).
What are the key properties of 2-cycloheptyl-1H-pyrimidine-6-thione?
2-cycloheptyl-1H-pyrimidine-6-thione has a molecular weight of 208.33 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).